BioLiP

PDB

BioLiP

PDB CCD ID:

3QK

Number of entries in BioLiP:

Chemical formula:

C8 H20 B O3

InChI:

InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1

InChIKey:

UFILDBLRNSLDDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC[B-](O)(O)O
OpenEye OEToolkits 1.9.2	[B-](CCCCCCCC)(O)(O)O
ACDLabs 12.01	O[B-](O)(O)CCCCCCCC

Name:

trihydroxy(octyl)borate(1-)

ZINC:

ZINC000219048866

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).